Density Functional Resonance Theory of Metastable Negative Ions Adam Wasserman Department of Chemistry – Purdue University
Density Functional Resonance Theory (DFRT) is a complex‐scaled version of ground‐state Density Functional Theory (DFT) that allows one to calculate the resonance energies and lifetimes of meta‐stable anions. In this formalism, the exact energy and lifetime of the lowest‐energy resonance of unbound systems is encoded into a complex “density” that can be obtained via complex‐coordinate scaling. This complex density is used as the primary variable in a DFRT calculation just as the ground‐state density would be used as the primary variable in a DFT calculation. For details, see: • D.L. Whitenack and A. Wasserman, J. Phys. Chem. Lett. 1, 407 (2010). • D.L. Whitenack and A. Wasserman, Phys. Rev. Lett. (accepted) (2011).
